Geometry & MOs

Info

ID:	268404
PubChem CID:	103599270
Reduced:	ClOSN6C21H25 (1)
Stoich.:	ABCD6E21F25 (1)
Weight, g/mol:	402.098432
ΔH_f, kcal/mol:	43.29
Dipole, Da:	7.46
IP(EA), eV:	-8.4(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-(4-fluorophenyl)thiophen-2-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C=CC(=O)NCC3=NNC(=S)N3C(C)C)Cl

DOS

IR

Vibrations